# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:57:43 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-{3-[(4-aminobutyl)amino]propyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCCNCCCCN
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 HLG  HLG  N-{3-[(4-aminobutyl)amino]propyl}acetamide  ligand  34  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HLG
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 HLG  CAB  C  CH3   0  -0.776   6.2355   0.9662  -0.0514
 HLG  CAC  C  C     0   0.520   5.1401  -0.0686   0.0283
 HLG  OAA  O  O     0  -0.514   5.3849  -1.2644   0.1372
 HLG  NAD  N  NH1   0  -0.633   3.8881   0.4072  -0.0273
 HLG  CAE  C  CH2   0  -0.236   2.7169  -0.4418   0.0410
 HLG  CAF  C  CH2   0  -0.499   1.4495   0.3967   0.0085
 HLG  CAG  C  CH2   0  -0.250   0.2018  -0.4711   0.0587
 HLG  NAH  N  NH1   0  -0.601  -0.9991   0.3396   0.0147
 HLG  CAI  C  CH2   0  -0.247  -2.2167  -0.4486   0.0478
 HLG  CAJ  C  CH2   0  -0.447  -3.4530   0.4359   0.0175
 HLG  CAK  C  CH2   0  -0.428  -4.7467  -0.3679   0.0278
 HLG  CAL  C  CH2   0  -0.271  -5.9852   0.5148  -0.0031
 HLG  NAM  N  NH2   0  -0.801  -7.1994  -0.2893  -0.0002
 HLG  H1   H  HCH3  0   0.264   6.8588   0.9039   0.8404
 HLG  H2   H  HCH3  0   0.264   6.8745   0.7555  -0.9089
 HLG  H3   H  HCH3  0   0.247   5.8656   1.9858  -0.1420
 HLG  H4   H  HNH1  0   0.401   3.7501   1.3999  -0.1216
 HLG  H5   H  HCH2  0   0.231   2.7163  -1.1460  -0.7964
 HLG  H6   H  HCH2  0   0.232   2.7448  -1.0395   0.9565
 HLG  H7   H  HCH2  0   0.234   1.4486   1.0884   0.8575
 HLG  H8   H  HCH2  0   0.235   1.4279   1.0042  -0.9008
 HLG  H9   H  HCH2  0   0.218   0.1939  -1.1422  -0.8063
 HLG  H10  H  HCH2  0   0.190   0.2422  -1.1200   0.9492
 HLG  H11  H  HNH1  0   0.335  -0.9970   0.9649   0.8133
 HLG  H13  H  HCH2  0   0.212  -2.2228  -1.1050  -0.8290
 HLG  H14  H  HCH2  0   0.184  -2.2653  -1.1131   0.9266
 HLG  H15  H  HCH2  0   0.214  -3.4383   1.1105   0.8812
 HLG  H16  H  HCH2  0   0.216  -3.4159   1.0715  -0.8728
 HLG  H17  H  HCH2  0   0.212  -4.7621  -1.0422  -0.8362
 HLG  H18  H  HCH2  0   0.214  -4.7851  -1.0051   0.9169
 HLG  H19  H  HCH2  0   0.211  -5.9918   1.1481   0.8886
 HLG  H20  H  HCH2  0   0.187  -5.9136   1.1971  -0.8629
 HLG  H21  H  HNH2  0   0.345  -8.0079   0.3189   0.0240
 HLG  H22  H  HNH2  0   0.337  -7.2648  -0.7921  -0.8771

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 HLG  OAA  CAC  double  1.225  0.020  1.225
 HLG  CAC  CAB  single  1.509  0.020  1.509
 HLG  CAC  NAD  single  1.340  0.020  1.340
 HLG  NAD  CAE  single  1.448  0.020  1.448
 HLG  CAE  CAF  single  1.520  0.020  1.520
 HLG  CAF  CAG  single  1.521  0.020  1.521
 HLG  CAG  NAH  single  1.450  0.020  1.450
 HLG  NAH  CAI  single  1.451  0.020  1.451
 HLG  CAI  CAJ  single  1.520  0.020  1.520
 HLG  CAJ  CAK  single  1.523  0.020  1.523
 HLG  CAK  CAL  single  1.521  0.020  1.521
 HLG  CAL  NAM  single  1.456  0.020  1.456
 HLG  CAB  H1   single  0.970  0.020  1.090
 HLG  CAB  H2   single  0.970  0.020  1.090
 HLG  CAB  H3   single  0.970  0.020  1.090
 HLG  NAD  H4   single  0.860  0.020  1.020
 HLG  CAE  H5   single  0.970  0.020  1.090
 HLG  CAE  H6   single  0.970  0.020  1.090
 HLG  CAF  H7   single  0.970  0.020  1.090
 HLG  CAF  H8   single  0.970  0.020  1.090
 HLG  CAG  H9   single  0.970  0.020  1.090
 HLG  CAG  H10  single  0.970  0.020  1.090
 HLG  NAH  H11  single  0.890  0.020  1.040
 HLG  CAI  H13  single  0.970  0.020  1.090
 HLG  CAI  H14  single  0.970  0.020  1.090
 HLG  CAJ  H15  single  0.970  0.020  1.090
 HLG  CAJ  H16  single  0.970  0.020  1.090
 HLG  CAK  H17  single  0.970  0.020  1.090
 HLG  CAK  H18  single  0.970  0.020  1.090
 HLG  CAL  H19  single  0.970  0.020  1.090
 HLG  CAL  H20  single  0.970  0.020  1.090
 HLG  NAM  H21  single  0.890  0.020  1.040
 HLG  NAM  H22  single  0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 HLG  H3   CAB  H2   108.35  3.000
 HLG  H3   CAB  H1   108.43  3.000
 HLG  H2   CAB  H1   107.30  3.000
 HLG  H3   CAB  CAC  113.59  3.000
 HLG  H2   CAB  CAC  109.54  3.000
 HLG  H1   CAB  CAC  109.43  3.000
 HLG  NAD  CAC  OAA  122.46  3.000
 HLG  NAD  CAC  CAB  115.62  3.000
 HLG  OAA  CAC  CAB  121.92  3.000
 HLG  H4   NAD  CAE  118.14  3.000
 HLG  H4   NAD  CAC  118.81  3.000
 HLG  CAE  NAD  CAC  123.05  3.000
 HLG  H6   CAE  H5   106.79  3.000
 HLG  H6   CAE  CAF  109.91  3.000
 HLG  H5   CAE  CAF  109.77  3.000
 HLG  H6   CAE  NAD  109.83  3.000
 HLG  H5   CAE  NAD  109.98  3.000
 HLG  CAF  CAE  NAD  110.49  3.000
 HLG  H8   CAF  H7   107.08  3.000
 HLG  H8   CAF  CAG  109.16  3.000
 HLG  H7   CAF  CAG  109.53  3.000
 HLG  H8   CAF  CAE  109.91  3.000
 HLG  H7   CAF  CAE  109.42  3.000
 HLG  CAG  CAF  CAE  111.64  3.000
 HLG  H10  CAG  H9   106.12  3.000
 HLG  H10  CAG  NAH  112.58  3.000
 HLG  H9   CAG  NAH  108.23  3.000
 HLG  H10  CAG  CAF  109.42  3.000
 HLG  H9   CAG  CAF  109.25  3.000
 HLG  NAH  CAG  CAF  111.08  3.000
 HLG  H11  NAH  CAI  108.58  3.000
 HLG  H11  NAH  CAG  108.61  3.000
 HLG  CAI  NAH  CAG  113.00  3.000
 HLG  H14  CAI  H13  106.05  3.000
 HLG  H14  CAI  CAJ  109.30  3.000
 HLG  H13  CAI  CAJ  109.16  3.000
 HLG  H14  CAI  NAH  112.49  3.000
 HLG  H13  CAI  NAH  108.18  3.000
 HLG  CAJ  CAI  NAH  111.47  3.000
 HLG  H16  CAJ  H15  106.45  3.000
 HLG  H16  CAJ  CAK  109.92  3.000
 HLG  H15  CAJ  CAK  109.32  3.000
 HLG  H16  CAJ  CAI  109.05  3.000
 HLG  H15  CAJ  CAI  109.36  3.000
 HLG  CAK  CAJ  CAI  112.55  3.000
 HLG  H18  CAK  H17  106.36  3.000
 HLG  H18  CAK  CAL  109.01  3.000
 HLG  H17  CAK  CAL  109.24  3.000
 HLG  H18  CAK  CAJ  110.03  3.000
 HLG  H17  CAK  CAJ  109.35  3.000
 HLG  CAL  CAK  CAJ  112.66  3.000
 HLG  H20  CAL  H19  106.17  3.000
 HLG  H20  CAL  NAM  113.48  3.000
 HLG  H19  CAL  NAM  108.24  3.000
 HLG  H20  CAL  CAK  108.83  3.000
 HLG  H19  CAL  CAK  108.92  3.000
 HLG  NAM  CAL  CAK  111.00  3.000
 HLG  H22  NAM  H21  105.51  3.000
 HLG  H22  NAM  CAL  109.03  3.000
 HLG  H21  NAM  CAL  109.52  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 HLG  CONST_01  CAE  NAD  CAC  CAB   180.00   0.0  0
 HLG  CONST_02  CAE  NAD  CAC  OAA     0.00   0.0  0
 HLG  CONST_03  H4   NAD  CAC  CAB     0.00   0.0  0
 HLG  Var_01    CAF  CAE  NAD  CAC   177.72  30.0  3
 HLG  Var_02    CAG  CAF  CAE  NAD   179.18  30.0  3
 HLG  Var_03    NAH  CAG  CAF  CAE  -179.47  30.0  3
 HLG  Var_04    CAI  NAH  CAG  CAF   179.46  30.0  3
 HLG  Var_05    CAJ  CAI  NAH  CAG   179.30  30.0  3
 HLG  Var_06    CAK  CAJ  CAI  NAH   179.04  30.0  3
 HLG  Var_07    CAL  CAK  CAJ  CAI  -179.97  30.0  3
 HLG  Var_08    NAM  CAL  CAK  CAJ   179.67  30.0  3
 HLG  Var_09    H1   CAB  CAC  OAA   -58.45  30.0  3
 HLG  Var_10    H21  NAM  CAL  CAK   177.30  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HLG  plan-1  CAB  0.020
 HLG  plan-1  CAC  0.020
 HLG  plan-1  OAA  0.020
 HLG  plan-1  NAD  0.020
 HLG  plan-1  CAE  0.020
 HLG  plan-1  H4   0.020

